[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate

C31H54O10 — CID 2795279

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C31H54O10/c1-6-10-14-18-24(32)37-22-23-28(39-25(33)19-15-11-7-2)29(40-26(34)20-16-12-8-3)30(31(36-5)38-23)41-27(35)21-17-13-9-4/h23,28-31H,6-22H2,1-5H3/t23-,28-,29+,30-,31+/m1/s1
InChIKeyAQBYLXRIYWTXQY-DFYRYSMESA-N
MW586.76 g/mol
LogP5.96
Rot. Bonds22

About [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate

[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate (PubChem CID 2795279) has the molecular formula C31H54O10 and a molecular weight of 586.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
PubChem CID2795279
Molecular FormulaC31H54O10
Molecular Weight586.76 g/mol
Exact Mass586.37
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C31H54O10/c1-6-10-14-18-24(32)37-22-23-28(39-25(33)19-15-11-7-2)29(40-26(34)20-16-12-8-3)30(31(36-5)38-23)41-27(35)21-17-13-9-4/h23,28-31H,6-22H2,1-5H3/t23-,28-,29+,30-,31+/m1/s1
InChIKeyAQBYLXRIYWTXQY-DFYRYSMESA-N
XLogP5.96
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139889189
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 69096659

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate (CID 2795279) is [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate?
The InChIKey is AQBYLXRIYWTXQY-DFYRYSMESA-N. The full InChI is InChI=1S/C31H54O10/c1-6-10-14-18-24(32)37-22-23-28(39-25(33)19-15-11-7-2)29(40-26(34)20-16-12-8-3)30(31(36-5)38-23)41-27(35)21-17-13-9-4/h23,28-31H,6-22H2,1-5H3/t23-,28-,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate?
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate has a molecular weight of 586.76 g/mol, XLogP of 5.96, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate is sourced from PubChem (CID 2795279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).